REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2eik_1_G DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.562 177.584 -0.037 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 S N -1.444 114.227 115.700 -0.049 0.000 2.787 2 S HA 0.535 5.005 4.470 -0.000 0.000 0.255 2 S C 0.902 175.462 174.600 -0.067 0.000 1.051 2 S CA 1.638 59.791 58.200 -0.078 0.000 1.124 2 S CB -0.316 62.825 63.200 -0.098 0.000 1.104 2 S HN 2.648 nan 8.310 nan 0.000 0.623 3 A N 1.139 123.931 122.820 -0.046 0.000 3.436 3 A HA 0.106 4.426 4.320 -0.000 0.000 0.280 3 A C 1.036 178.594 177.584 -0.044 0.000 2.214 3 A CA 0.908 52.920 52.037 -0.042 0.000 0.911 3 A CB -1.899 17.072 19.000 -0.048 0.000 1.300 3 A HN 1.889 nan 8.150 nan 0.000 0.567 4 A N -2.336 120.452 122.820 -0.054 0.000 2.405 4 A HA 0.347 4.667 4.320 -0.000 0.000 0.220 4 A C 0.606 178.154 177.584 -0.059 0.000 2.887 4 A CA 1.133 53.141 52.037 -0.049 0.000 1.579 4 A CB -0.772 18.204 19.000 -0.039 0.000 0.170 4 A HN 0.833 nan 8.150 nan 0.000 0.557 5 K N -1.165 119.190 120.400 -0.075 0.000 4.324 5 K HA 0.718 5.038 4.320 -0.000 0.000 0.228 5 K C 1.362 177.912 176.600 -0.083 0.000 1.063 5 K CA 0.094 56.324 56.287 -0.095 0.000 1.901 5 K CB 0.302 32.715 32.500 -0.145 0.000 2.896 5 K HN 0.561 nan 8.250 nan 0.000 0.708 6 G N -0.232 108.515 108.800 -0.088 0.000 4.339 6 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.163 6 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.163 6 G C 0.333 175.232 174.900 -0.002 0.000 1.118 6 G CA 0.727 45.796 45.100 -0.052 0.000 1.022 6 G HN 0.557 nan 8.290 nan 0.000 0.337 7 D N 0.449 120.826 120.400 -0.038 0.000 2.210 7 D HA -0.421 4.219 4.640 -0.000 0.000 0.613 7 D C 1.397 177.731 176.300 0.057 0.000 0.583 7 D CA 3.401 57.385 54.000 -0.026 0.000 1.621 7 D CB -0.814 39.915 40.800 -0.117 0.000 0.176 7 D HN 0.676 nan 8.370 nan 0.000 0.189 8 H N -2.463 116.556 119.070 -0.085 0.000 3.810 8 H HA -0.212 4.344 4.556 -0.000 0.000 0.228 8 H C 1.400 176.714 175.328 -0.024 0.000 0.988 8 H CA 1.714 57.732 56.048 -0.050 0.000 1.214 8 H CB -1.511 28.225 29.762 -0.042 0.000 1.201 8 H HN 0.366 nan 8.280 nan 0.000 0.321 9 G N -0.693 108.135 108.800 0.047 0.000 2.509 9 G HA2 0.330 4.290 3.960 -0.000 0.000 0.218 9 G HA3 0.330 4.290 3.960 -0.000 0.000 0.218 9 G C 0.821 175.729 174.900 0.012 0.000 1.124 9 G CA 0.894 46.013 45.100 0.031 0.000 0.776 9 G HN 0.840 nan 8.290 nan 0.000 0.547 13 A N -0.328 122.598 122.820 0.176 0.000 1.908 13 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 13 A C 2.241 179.928 177.584 0.172 0.000 1.181 13 A CA 2.340 54.483 52.037 0.177 0.000 0.627 13 A CB -0.517 18.547 19.000 0.106 0.000 0.818 13 A HN 0.629 nan 8.150 nan 0.000 0.445 14 R N -0.993 119.583 120.500 0.126 0.000 2.081 14 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 14 R C 2.183 178.569 176.300 0.144 0.000 1.131 14 R CA 2.002 58.173 56.100 0.118 0.000 0.960 14 R CB -0.521 29.831 30.300 0.087 0.000 0.856 14 R HN 0.520 nan 8.270 nan 0.000 0.436 15 T N -0.572 114.032 114.554 0.084 0.000 2.746 15 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 15 T C 1.112 175.722 174.700 -0.150 0.000 1.039 15 T CA 1.558 63.630 62.100 -0.048 0.000 1.142 15 T CB -0.272 68.457 68.868 -0.231 0.000 0.866 15 T HN 0.457 nan 8.240 nan 0.000 0.444 16 W N 1.505 122.825 121.300 0.035 0.000 2.465 16 W HA 0.116 4.776 4.660 -0.000 0.000 0.268 16 W C 2.652 179.171 176.519 -0.001 0.000 1.242 16 W CA 0.084 57.429 57.345 -0.000 0.000 1.248 16 W CB -0.079 29.365 29.460 -0.027 0.000 1.118 16 W HN 0.065 nan 8.180 nan 0.000 0.587 17 R N 0.134 120.754 120.500 0.201 0.000 2.093 17 R HA -0.115 4.225 4.340 -0.000 0.000 0.224 17 R C 2.088 178.506 176.300 0.197 0.000 1.101 17 R CA 1.098 57.272 56.100 0.124 0.000 0.979 17 R CB -0.988 29.414 30.300 0.170 0.000 0.877 17 R HN 0.271 nan 8.270 nan 0.000 0.441 18 F N 1.237 121.211 119.950 0.039 0.000 2.126 18 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 18 F C 1.917 177.713 175.800 -0.007 0.000 1.096 18 F CA 0.933 58.953 58.000 0.034 0.000 1.255 18 F CB 0.083 39.068 39.000 -0.026 0.000 0.997 18 F HN 0.028 nan 8.300 nan 0.000 0.479 19 L N -0.515 120.778 121.223 0.117 0.000 2.109 19 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 19 L C 2.314 179.205 176.870 0.034 0.000 1.086 19 L CA 1.428 56.254 54.840 -0.025 0.000 0.760 19 L CB -0.937 41.008 42.059 -0.190 0.000 0.910 19 L HN 0.096 nan 8.230 nan 0.000 0.437 20 T N -0.305 114.247 114.554 -0.002 0.000 2.674 20 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 20 T C 1.577 176.184 174.700 -0.155 0.000 1.039 20 T CA 1.649 63.652 62.100 -0.161 0.000 1.150 20 T CB -0.329 68.285 68.868 -0.422 0.000 0.864 20 T HN 0.185 nan 8.240 nan 0.000 0.427 21 F N 0.575 120.587 119.950 0.104 0.000 2.416 21 F HA 0.245 4.772 4.527 -0.000 0.000 0.296 21 F C 2.593 178.450 175.800 0.094 0.000 1.099 21 F CA 0.195 58.241 58.000 0.078 0.000 1.427 21 F CB -0.066 38.963 39.000 0.049 0.000 1.079 21 F HN 0.230 nan 8.300 nan 0.000 0.536 22 G N -0.709 108.285 108.800 0.324 0.000 2.662 22 G HA2 0.037 3.997 3.960 -0.000 0.000 0.212 22 G HA3 0.037 3.997 3.960 -0.000 0.000 0.212 22 G C 1.125 176.113 174.900 0.147 0.000 1.141 22 G CA 0.575 45.843 45.100 0.279 0.000 0.797 22 G HN 0.270 nan 8.290 nan 0.000 0.531 23 L N -0.767 120.513 121.223 0.095 0.000 2.691 23 L HA 0.630 4.970 4.340 -0.000 0.000 0.185 23 L C 2.655 179.545 176.870 0.032 0.000 1.081 23 L CA 1.372 56.235 54.840 0.038 0.000 0.865 23 L CB -0.628 41.425 42.059 -0.010 0.000 1.370 23 L HN 0.025 nan 8.230 nan 0.000 0.488 24 A N 0.668 123.505 122.820 0.028 0.000 1.841 24 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 24 A C 2.166 179.762 177.584 0.020 0.000 1.199 24 A CA 2.386 54.433 52.037 0.017 0.000 0.621 24 A CB -1.181 17.824 19.000 0.007 0.000 0.835 24 A HN 0.471 nan 8.150 nan 0.000 0.445 25 L N -0.675 120.570 121.223 0.038 0.000 2.046 25 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 25 L C -0.478 176.426 176.870 0.057 0.000 1.077 25 L CA 1.351 56.227 54.840 0.060 0.000 0.747 25 L CB -1.470 40.665 42.059 0.127 0.000 0.896 25 L HN 0.250 nan 8.230 nan 0.000 0.432 26 P HA -0.107 nan 4.420 nan 0.000 0.218 26 P C 1.763 179.074 177.300 0.018 0.000 1.149 26 P CA 1.248 64.376 63.100 0.047 0.000 0.817 26 P CB 0.128 31.862 31.700 0.057 0.000 0.785 27 S N -0.931 114.775 115.700 0.011 0.000 2.383 27 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 27 S C 1.947 176.531 174.600 -0.027 0.000 1.026 27 S CA 1.070 59.264 58.200 -0.009 0.000 0.981 27 S CB -1.078 62.117 63.200 -0.009 0.000 0.818 27 S HN -0.027 nan 8.310 nan 0.000 0.472 28 V N 1.859 121.760 119.914 -0.023 0.000 2.427 28 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 28 V C 2.578 178.639 176.094 -0.054 0.000 1.051 28 V CA 1.548 63.822 62.300 -0.044 0.000 1.048 28 V CB -1.121 30.685 31.823 -0.028 0.000 0.666 28 V HN 0.524 nan 8.190 nan 0.000 0.456 29 A N -0.182 122.624 122.820 -0.024 0.000 1.873 29 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 29 A C 2.214 179.773 177.584 -0.042 0.000 1.186 29 A CA 1.680 53.704 52.037 -0.022 0.000 0.616 29 A CB -0.499 18.505 19.000 0.007 0.000 0.823 29 A HN 0.481 nan 8.150 nan 0.000 0.442 30 L N -0.892 120.307 121.223 -0.039 0.000 2.017 30 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 30 L C 2.671 179.488 176.870 -0.089 0.000 1.073 30 L CA 1.346 56.157 54.840 -0.049 0.000 0.745 30 L CB -0.577 41.462 42.059 -0.034 0.000 0.894 30 L HN 0.477 nan 8.230 nan 0.000 0.432 31 C N -0.905 118.331 119.300 -0.106 0.000 2.432 31 C HA -0.124 4.336 4.460 -0.000 0.000 0.280 31 C C 2.859 177.706 174.990 -0.239 0.000 1.353 31 C CA 1.257 60.182 59.018 -0.156 0.000 1.766 31 C CB -0.895 26.761 27.740 -0.141 0.000 1.924 31 C HN 0.534 nan 8.230 nan 0.000 0.509 32 T N 0.796 115.212 114.554 -0.230 0.000 2.904 32 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 32 T C 1.828 176.381 174.700 -0.245 0.000 1.059 32 T CA 0.696 62.590 62.100 -0.342 0.000 1.137 32 T CB -0.175 68.558 68.868 -0.224 0.000 0.879 32 T HN 0.339 nan 8.240 nan 0.000 0.467 33 L N 2.226 123.375 121.223 -0.124 0.000 1.988 33 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 33 L C 2.349 179.160 176.870 -0.099 0.000 1.071 33 L CA 1.745 56.553 54.840 -0.053 0.000 0.744 33 L CB -1.191 40.847 42.059 -0.036 0.000 0.893 33 L HN 0.332 nan 8.230 nan 0.000 0.433 34 N N -0.732 117.862 118.700 -0.177 0.000 2.061 34 N HA -0.210 4.530 4.740 -0.000 0.000 0.193 34 N C 1.704 176.962 175.510 -0.420 0.000 1.030 34 N CA 2.078 54.928 53.050 -0.333 0.000 0.856 34 N CB 0.200 38.510 38.487 -0.296 0.000 1.023 34 N HN 0.300 nan 8.380 nan 0.000 0.424 35 S N -0.255 115.258 115.700 -0.312 0.000 2.345 35 S HA -0.069 4.401 4.470 -0.000 0.000 0.220 35 S C 0.620 175.271 174.600 0.085 0.000 1.031 35 S CA 0.760 58.809 58.200 -0.252 0.000 0.996 35 S CB -0.364 62.512 63.200 -0.539 0.000 0.882 35 S HN 0.474 nan 8.310 nan 0.000 0.445 36 W N 1.640 122.904 121.300 -0.060 0.000 1.992 36 W HA 0.418 5.078 4.660 -0.000 0.000 0.449 36 W C 0.712 177.217 176.519 -0.022 0.000 0.617 36 W CA -0.569 56.759 57.345 -0.029 0.000 2.341 36 W CB 0.057 29.504 29.460 -0.022 0.000 1.156 36 W HN 0.268 nan 8.180 nan 0.000 0.538 37 L N -1.254 120.106 121.223 0.228 0.000 1.998 37 L HA 0.095 4.435 4.340 -0.000 0.000 0.194 37 L C 1.534 178.578 176.870 0.290 0.000 1.198 37 L CA 0.648 55.597 54.840 0.183 0.000 1.134 37 L CB -0.134 41.987 42.059 0.104 0.000 2.366 37 L HN -0.082 nan 8.230 nan 0.000 0.504 38 H N 0.270 119.400 119.070 0.100 0.000 2.547 38 H HA 0.318 4.874 4.556 -0.000 0.000 0.266 38 H C 1.758 177.146 175.328 0.100 0.000 0.988 38 H CA 0.409 56.504 56.048 0.079 0.000 1.147 38 H CB -0.577 29.221 29.762 0.059 0.000 1.365 38 H HN 0.478 nan 8.280 nan 0.000 0.589 39 S N -0.032 115.822 115.700 0.257 0.000 2.159 39 S HA 0.129 4.599 4.470 -0.000 0.000 0.163 39 S C 1.081 175.754 174.600 0.122 0.000 1.394 39 S CA 0.062 58.390 58.200 0.213 0.000 2.434 39 S CB -0.897 62.446 63.200 0.238 0.000 0.341 39 S HN 0.606 nan 8.310 nan 0.000 0.348 40 G N 1.407 110.226 108.800 0.032 0.000 3.284 40 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.665 40 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.665 40 G C -0.645 174.286 174.900 0.051 0.000 0.894 40 G CA -0.173 44.901 45.100 -0.043 0.000 0.838 40 G HN 0.888 nan 8.290 nan 0.000 0.501 41 H N 2.260 121.338 119.070 0.014 0.000 3.145 41 H HA 0.159 4.715 4.556 -0.000 0.000 0.288 41 H C 1.550 176.886 175.328 0.013 0.000 0.969 41 H CA 0.366 56.421 56.048 0.012 0.000 1.444 41 H CB 0.394 30.154 29.762 -0.004 0.000 1.500 41 H HN 0.510 nan 8.280 nan 0.000 0.552 42 R N 2.286 122.873 120.500 0.146 0.000 2.390 42 R HA 0.043 4.383 4.340 -0.000 0.000 0.291 42 R C 0.621 176.958 176.300 0.062 0.000 1.070 42 R CA -0.585 55.566 56.100 0.085 0.000 1.014 42 R CB 1.098 31.442 30.300 0.074 0.000 1.007 42 R HN 0.610 nan 8.270 nan 0.000 0.466 43 E N 4.886 125.113 120.200 0.044 0.000 2.614 43 E HA -0.109 4.241 4.350 -0.000 0.000 0.245 43 E C -0.194 176.416 176.600 0.017 0.000 1.039 43 E CA 0.174 56.586 56.400 0.020 0.000 0.948 43 E CB 0.341 30.051 29.700 0.017 0.000 0.937 43 E HN 0.412 nan 8.360 nan 0.000 0.498 44 R N 5.221 125.712 120.500 -0.015 0.000 2.538 44 R HA 0.144 4.484 4.340 -0.000 0.000 0.282 44 R C -2.020 174.303 176.300 0.040 0.000 1.009 44 R CA -0.994 55.106 56.100 -0.000 0.000 1.063 44 R CB -0.226 30.000 30.300 -0.122 0.000 0.945 44 R HN 0.177 nan 8.270 nan 0.000 0.414 45 P HA 0.053 nan 4.420 nan 0.000 0.272 45 P C -0.508 176.929 177.300 0.229 0.000 1.223 45 P CA -0.339 62.852 63.100 0.152 0.000 0.784 45 P CB 0.762 32.558 31.700 0.161 0.000 0.923 46 A N 3.092 126.019 122.820 0.178 0.000 2.565 46 A HA 0.065 4.385 4.320 -0.000 0.000 0.237 46 A C 0.045 177.803 177.584 0.291 0.000 1.053 46 A CA -0.203 51.961 52.037 0.211 0.000 0.755 46 A CB -0.779 18.292 19.000 0.118 0.000 0.980 46 A HN 0.601 nan 8.150 nan 0.000 0.506 47 F N 2.669 122.754 119.950 0.225 0.000 2.495 47 F HA 0.553 5.080 4.527 -0.000 0.000 0.365 47 F C -0.116 175.666 175.800 -0.030 0.000 1.090 47 F CA -0.071 57.978 58.000 0.082 0.000 1.235 47 F CB 0.329 39.340 39.000 0.017 0.000 1.119 47 F HN 0.416 nan 8.300 nan 0.000 0.562 48 I N 7.694 127.698 120.570 -0.943 0.000 2.512 48 I HA 0.245 4.415 4.170 -0.000 0.000 0.287 48 I C -2.201 173.136 176.117 -1.299 0.000 1.069 48 I CA -2.053 58.653 61.300 -0.989 0.000 1.056 48 I CB 2.052 39.544 38.000 -0.847 0.000 1.229 48 I HN 0.435 nan 8.210 nan 0.000 0.429 49 P HA 0.037 nan 4.420 nan 0.000 0.246 49 P C -0.762 176.244 177.300 -0.489 0.000 1.675 49 P CA -0.033 62.636 63.100 -0.718 0.000 0.908 49 P CB -0.710 30.746 31.700 -0.407 0.000 1.890 50 Y N 0.366 120.458 120.300 -0.347 0.000 2.712 50 Y HA -0.075 4.475 4.550 -0.000 0.000 0.333 50 Y C 2.225 178.009 175.900 -0.194 0.000 1.225 50 Y CA 0.578 58.585 58.100 -0.155 0.000 1.499 50 Y CB 0.045 38.415 38.460 -0.149 0.000 1.288 50 Y HN 0.333 nan 8.280 nan 0.000 0.575 51 H N 2.026 121.252 119.070 0.260 0.000 2.529 51 H HA -0.084 4.472 4.556 -0.000 0.000 0.277 51 H C 1.489 176.922 175.328 0.175 0.000 0.999 51 H CA 1.376 57.522 56.048 0.163 0.000 1.256 51 H CB 0.250 30.089 29.762 0.128 0.000 1.402 51 H HN 0.785 nan 8.280 nan 0.000 0.566 52 H N -0.816 118.337 119.070 0.139 0.000 2.539 52 H HA 0.224 4.780 4.556 -0.000 0.000 0.269 52 H C 0.559 175.919 175.328 0.053 0.000 0.980 52 H CA -0.042 56.050 56.048 0.072 0.000 1.152 52 H CB -0.024 29.756 29.762 0.029 0.000 1.407 52 H HN 0.148 nan 8.280 nan 0.000 0.564 53 L N 0.033 121.125 121.223 -0.217 0.000 2.279 53 L HA 0.421 4.761 4.340 -0.000 0.000 0.262 53 L C 0.432 177.279 176.870 -0.039 0.000 1.019 53 L CA -1.584 53.157 54.840 -0.165 0.000 0.823 53 L CB 1.249 43.158 42.059 -0.249 0.000 1.358 53 L HN -0.114 nan 8.230 nan 0.000 0.432 54 R N 0.683 121.190 120.500 0.013 0.000 3.405 54 R HA -0.144 4.196 4.340 -0.000 0.000 0.258 54 R C -0.539 175.778 176.300 0.029 0.000 1.030 54 R CA 0.280 56.408 56.100 0.047 0.000 0.691 54 R CB -1.950 28.381 30.300 0.052 0.000 1.093 54 R HN 0.292 nan 8.270 nan 0.000 0.448 55 I N 1.011 121.600 120.570 0.032 0.000 2.775 55 I HA -0.051 4.119 4.170 -0.000 0.000 0.290 55 I C 0.836 176.922 176.117 -0.051 0.000 1.203 55 I CA 0.815 62.119 61.300 0.006 0.000 1.433 55 I CB 0.368 38.380 38.000 0.019 0.000 1.354 55 I HN 0.171 nan 8.210 nan 0.000 0.579 56 R N 4.621 125.071 120.500 -0.083 0.000 2.680 56 R HA 0.195 4.535 4.340 -0.000 0.000 0.278 56 R C 0.564 176.780 176.300 -0.140 0.000 1.582 56 R CA -0.196 55.803 56.100 -0.168 0.000 1.177 56 R CB 1.154 31.367 30.300 -0.146 0.000 1.232 56 R HN 0.740 nan 8.270 nan 0.000 0.528 57 T N -2.131 112.327 114.554 -0.160 0.000 3.022 57 T HA 0.221 4.571 4.350 -0.000 0.000 0.250 57 T C 0.556 175.174 174.700 -0.136 0.000 1.060 57 T CA 0.107 62.139 62.100 -0.113 0.000 1.013 57 T CB 0.846 69.666 68.868 -0.079 0.000 0.982 57 T HN 0.328 nan 8.240 nan 0.000 0.508 58 K N 1.696 121.969 120.400 -0.212 0.000 2.569 58 K HA 0.438 4.758 4.320 -0.000 0.000 0.259 58 K C -3.133 173.262 176.600 -0.342 0.000 0.932 58 K CA -1.516 54.643 56.287 -0.213 0.000 0.833 58 K CB 1.820 34.220 32.500 -0.166 0.000 1.340 58 K HN -0.109 nan 8.250 nan 0.000 0.429 59 P HA 0.092 nan 4.420 nan 0.000 0.271 59 P C -0.616 176.445 177.300 -0.398 0.000 1.218 59 P CA 0.000 62.899 63.100 -0.335 0.000 0.780 59 P CB 0.278 31.867 31.700 -0.184 0.000 0.901 60 F N 0.253 119.948 119.950 -0.426 0.000 2.506 60 F HA -0.014 4.513 4.527 -0.000 0.000 0.351 60 F C 1.815 177.218 175.800 -0.661 0.000 1.136 60 F CA 0.224 57.743 58.000 -0.801 0.000 1.298 60 F CB 0.148 38.271 39.000 -1.462 0.000 1.145 60 F HN 0.236 nan 8.300 nan 0.000 0.593 61 S N 2.077 117.608 115.700 -0.282 0.000 2.942 61 S HA 0.054 4.524 4.470 -0.000 0.000 0.244 61 S C -0.960 173.810 174.600 0.282 0.000 1.011 61 S CA -0.234 58.002 58.200 0.060 0.000 1.102 61 S CB -1.036 62.287 63.200 0.206 0.000 0.812 61 S HN 0.574 nan 8.310 nan 0.000 0.486 62 W N -2.199 119.187 121.300 0.143 0.000 3.074 62 W HA 0.679 5.339 4.660 -0.000 0.000 0.332 62 W C 0.406 176.951 176.519 0.043 0.000 1.253 62 W CA -0.575 56.813 57.345 0.072 0.000 1.180 62 W CB -0.115 29.375 29.460 0.051 0.000 1.445 62 W HN 0.183 nan 8.180 nan 0.000 0.573 63 G N 1.896 110.846 108.800 0.251 0.000 2.614 63 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.303 63 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.303 63 G C 0.464 175.397 174.900 0.053 0.000 1.270 63 G CA 1.517 46.683 45.100 0.111 0.000 0.988 63 G HN 1.374 nan 8.290 nan 0.000 0.551 64 D N 1.144 121.578 120.400 0.057 0.000 2.328 64 D HA 0.367 5.007 4.640 -0.000 0.000 0.221 64 D C 1.791 178.105 176.300 0.024 0.000 1.072 64 D CA 1.108 55.138 54.000 0.050 0.000 0.850 64 D CB -0.402 40.448 40.800 0.084 0.000 0.922 64 D HN 2.174 nan 8.370 nan 0.000 0.516 65 G N 0.906 109.698 108.800 -0.013 0.000 2.184 65 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.264 65 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.264 65 G C 0.923 175.829 174.900 0.010 0.000 0.975 65 G CA 0.444 45.502 45.100 -0.071 0.000 0.642 65 G HN 0.522 nan 8.290 nan 0.000 0.536 66 N N -0.333 118.407 118.700 0.066 0.000 2.171 66 N HA 0.207 4.947 4.740 -0.000 0.000 0.212 66 N C 0.132 175.612 175.510 -0.051 0.000 1.184 66 N CA 0.032 53.087 53.050 0.008 0.000 0.888 66 N CB 0.344 38.762 38.487 -0.115 0.000 1.038 66 N HN 0.563 nan 8.380 nan 0.000 0.517 67 H N -0.565 118.511 119.070 0.010 0.000 2.481 67 H HA 0.280 4.836 4.556 -0.000 0.000 0.333 67 H C 0.201 175.475 175.328 -0.091 0.000 1.066 67 H CA -0.631 55.355 56.048 -0.104 0.000 1.209 67 H CB 1.237 30.871 29.762 -0.213 0.000 1.445 67 H HN 0.042 nan 8.280 nan 0.000 0.488 68 T N -0.349 114.226 114.554 0.036 0.000 2.795 68 T HA -0.057 4.293 4.350 -0.000 0.000 0.314 68 T C 1.409 176.210 174.700 0.169 0.000 1.069 68 T CA -0.378 61.647 62.100 -0.124 0.000 1.071 68 T CB 0.462 69.372 68.868 0.069 0.000 0.988 68 T HN 0.538 nan 8.240 nan 0.000 0.543 69 F N 0.548 120.451 119.950 -0.078 0.000 2.091 69 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 69 F C 1.261 176.669 175.800 -0.653 0.000 1.103 69 F CA 1.411 59.045 58.000 -0.609 0.000 1.228 69 F CB -0.081 38.319 39.000 -1.000 0.000 0.984 69 F HN 0.573 nan 8.300 nan 0.000 0.477 70 F N -1.119 118.890 119.950 0.099 0.000 2.942 70 F HA 0.170 4.697 4.527 -0.000 0.000 0.324 70 F C 0.060 175.897 175.800 0.061 0.000 1.265 70 F CA -0.721 57.298 58.000 0.033 0.000 1.255 70 F CB -0.811 38.228 39.000 0.065 0.000 1.048 70 F HN -0.166 nan 8.300 nan 0.000 0.512 71 H N 1.692 120.820 119.070 0.097 0.000 3.125 71 H HA 0.007 4.563 4.556 -0.000 0.000 0.310 71 H C -0.012 175.377 175.328 0.102 0.000 0.980 71 H CA 0.471 56.589 56.048 0.117 0.000 1.422 71 H CB 0.388 30.243 29.762 0.155 0.000 1.432 71 H HN 0.199 nan 8.280 nan 0.000 0.577 72 N N 6.165 124.608 118.700 -0.427 0.000 2.518 72 N HA 0.208 4.948 4.740 -0.000 0.000 0.254 72 N C -2.206 173.035 175.510 -0.449 0.000 0.979 72 N CA -2.529 50.346 53.050 -0.291 0.000 0.930 72 N CB 1.572 39.982 38.487 -0.129 0.000 1.152 72 N HN 0.402 nan 8.380 nan 0.000 0.505 73 P HA -0.154 nan 4.420 nan 0.000 0.217 73 P C 1.308 178.607 177.300 -0.002 0.000 1.148 73 P CA 0.948 64.015 63.100 -0.055 0.000 0.834 73 P CB 0.390 32.142 31.700 0.086 0.000 0.783 74 R N 0.060 120.526 120.500 -0.056 0.000 2.092 74 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 74 R C 1.616 177.897 176.300 -0.033 0.000 1.119 74 R CA 1.956 58.014 56.100 -0.070 0.000 0.970 74 R CB -0.482 29.741 30.300 -0.129 0.000 0.864 74 R HN 0.223 nan 8.270 nan 0.000 0.440 75 V N -3.803 116.117 119.914 0.009 0.000 3.548 75 V HA 0.285 4.405 4.120 -0.000 0.000 0.279 75 V C -0.242 175.969 176.094 0.195 0.000 1.446 75 V CA -0.215 62.155 62.300 0.117 0.000 1.023 75 V CB 0.068 31.908 31.823 0.029 0.000 0.820 75 V HN 0.043 nan 8.190 nan 0.000 0.438 76 N N 3.971 122.705 118.700 0.056 0.000 2.546 76 N HA 0.467 5.207 4.740 -0.000 0.000 0.238 76 N C -2.865 172.645 175.510 -0.001 0.000 0.984 76 N CA -1.313 51.740 53.050 0.006 0.000 0.935 76 N CB 1.656 40.093 38.487 -0.083 0.000 1.122 76 N HN 0.380 nan 8.380 nan 0.000 0.510 77 P HA 0.118 nan 4.420 nan 0.000 0.276 77 P C -0.328 176.834 177.300 -0.230 0.000 1.244 77 P CA -0.265 62.527 63.100 -0.514 0.000 0.801 77 P CB 1.493 32.499 31.700 -1.157 0.000 1.006 78 L N 2.591 123.645 121.223 -0.281 0.000 2.469 78 L HA 0.230 4.570 4.340 -0.000 0.000 0.253 78 L C -1.098 175.658 176.870 -0.190 0.000 1.143 78 L CA -2.086 52.632 54.840 -0.204 0.000 0.804 78 L CB 0.110 42.017 42.059 -0.253 0.000 1.214 78 L HN 0.190 nan 8.230 nan 0.000 0.476 79 P HA -0.148 nan 4.420 nan 0.000 0.218 79 P C 1.027 178.361 177.300 0.056 0.000 1.146 79 P CA 1.291 64.396 63.100 0.007 0.000 0.813 79 P CB 0.051 31.737 31.700 -0.024 0.000 0.778 80 T N -5.297 109.205 114.554 -0.086 0.000 3.122 80 T HA 0.517 4.867 4.350 -0.000 0.000 0.250 80 T C 0.819 175.326 174.700 -0.323 0.000 1.067 80 T CA 0.071 62.126 62.100 -0.076 0.000 0.966 80 T CB -0.217 68.608 68.868 -0.072 0.000 1.002 80 T HN 0.274 nan 8.240 nan 0.000 0.542 81 G N 0.445 108.666 108.800 -0.966 0.000 2.408 81 G HA2 0.062 4.022 3.960 -0.000 0.000 0.682 81 G HA3 0.062 4.022 3.960 -0.000 0.000 0.682 81 G C -1.076 173.297 174.900 -0.878 0.000 1.303 81 G CA -1.201 42.890 45.100 -1.682 0.000 0.966 81 G HN 0.260 nan 8.290 nan 0.000 0.560 82 Y N 1.040 121.010 120.300 -0.550 0.000 2.550 82 Y HA 0.377 4.927 4.550 -0.000 0.000 0.343 82 Y C 1.600 177.418 175.900 -0.137 0.000 1.245 82 Y CA 0.702 58.662 58.100 -0.233 0.000 1.462 82 Y CB 0.455 38.837 38.460 -0.129 0.000 1.340 82 Y HN 0.579 nan 8.280 nan 0.000 0.604 83 E N 1.364 121.647 120.200 0.138 0.000 2.314 83 E HA 0.164 4.514 4.350 -0.000 0.000 0.262 83 E C -0.278 176.370 176.600 0.080 0.000 1.093 83 E CA -0.990 55.468 56.400 0.096 0.000 0.908 83 E CB 0.753 30.544 29.700 0.151 0.000 1.091 83 E HN 0.402 nan 8.360 nan 0.000 0.425 84 K N 0.000 120.432 120.400 0.054 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.308 56.287 0.036 0.000 0.838 84 K CB 0.000 32.517 32.500 0.029 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543